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PUBCHEM-ZINC05974761

 MMsINC code: MMs03470467
Type: Ionized
Formula: C22H23N5O+2
SMILES:   Oc1c(cc(cc1-c1[nH]c2cc(ccc2n1)C(=[NH2+])N)CC[NH3+])-c1ccccc1
InChI:   InChI=1/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -6.68516  SlogP: 0.85127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388263  Sterimol/B1: 2.34242  Sterimol/B2: 3.1877  Sterimol/B3: 3.40013
  Sterimol/B4: 11.0001  Sterimol/L: 17.9296 
 
 Surface and Volume Properties
  Accessible surface: 675.856  Positive charged surface: 470.277  Negative charged surface: 202.594  Volume: 370
  Hydrophobic surface: 421.161  Hydrophilic surface: 254.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03470466
PUBCHEM-ZINC05974761